3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one

C20H14N4O2S — CID 155527607

IUPAC3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
SMILESCc1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1
InChIInChI=1S/C20H14N4O2S/c1-12-6-8-13(9-7-12)16-11-27-20-22-21-18(24(20)23-16)15-10-14-4-2-3-5-17(14)26-19(15)25/h2-10H,11H2,1H3
InChIKeyXPNRDBHJJPZTDK-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.72
Rot. Bonds2

About 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one

3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one (PubChem CID 155527607) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
PubChem CID155527607
Molecular FormulaC20H14N4O2S
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
SMILESCc1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1
InChIInChI=1S/C20H14N4O2S/c1-12-6-8-13(9-7-12)16-11-27-20-22-21-18(24(20)23-16)15-10-14-4-2-3-5-17(14)26-19(15)25/h2-10H,11H2,1H3
InChIKeyXPNRDBHJJPZTDK-UHFFFAOYSA-N
XLogP3.72
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The IUPAC name of 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one (CID 155527607) is 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one.
What is the SMILES notation for 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The canonical SMILES for 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one is Cc1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1.
What is the InChIKey of 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
The InChIKey is XPNRDBHJJPZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c1-12-6-8-13(9-7-12)16-11-27-20-22-21-18(24(20)23-16)15-10-14-4-2-3-5-17(14)26-19(15)25/h2-10H,11H2,1H3.
What are the key properties of 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one?
3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one has a molecular weight of 374.43 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one is sourced from PubChem (CID 155527607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).